N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 427653
• Molecular Formular: C21H25N5O4S
• Molecular Mass: 443.5193
• Monoisotopic Mass: 443.16272531
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1nc(oc1C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C21H25N5O4S/c1-3-31(28,29)26-17-11-7-5-9-15(17)21-23-18(13(2)30-21)12-22-20(27)19-14-8-4-6-10-16(14)24-25-19/h5,7,9,11,26H,3-4,6,8,10,12H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: MFTALKJBMWFZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7727985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4500663
• LogD (pH = 7.4): 1.3192432
• Log P: 1.4522218
• Molar Refractivity: 127.2631 cm^3
• Polarizability: 44.957138 Å^3
• Polar Surface Area: 129.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.71
• LOG S: -5.46
• Polar Surface Area: 129.98 Å^2
• Rotatable Bonds: 5